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Ca2Nb2CuO8

Alexandria ALEX

Alex-ID: agm005264686 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ca2Nb2CuO8
Alex-ID
agm005264686
Elements
4
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
358.73
ų
Cell a
10.1584
Å
Cell b
10.1584
Å
Cell c
5.4876
Å
α angle
86.51
°
β angle
86.51
°
γ angle
39.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Nb2CuO8
Ca
4.00 · 15.4%
Nb
4.00 · 15.4%
Cu
2.00 · 7.7%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
-2.8287
eV/atom
Corrected total energy
-209.4841
eV
Raw total energy
-198.2475
eV

Electronic Structure

Indirect band gap
0.4202
eV
Direct band gap
0.7503
eV
DOS at Fermi level
0.1305
Total magnetisation
2.0179
μB

Additional Information

Prototype ID

AB2C2D8_5_spg2

Decomposition

Ca2Nb2O7 CuO

Computed at

2023-05-10 20:03:25.266045

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005264686).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005264686
data_agm005264686
_cell_length_a     10.15839
_cell_length_b     10.15839
_cell_length_c     5.48756
_cell_angle_alpha  86.51498
_cell_angle_beta   86.51498
_cell_angle_gamma  39.40608
_cell_volume       358.72935
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.53437 0.87517 0.75526 1.00000
  Ca2 Ca 0.12483 0.46563 0.74474 1.00000
  Ca3 Ca 0.46563 0.12483 0.24474 1.00000
  Ca4 Ca 0.87517 0.53437 0.25526 1.00000
  Nb1 Nb 0.74007 0.01847 0.74437 1.00000
  Nb2 Nb 0.98153 0.25993 0.75563 1.00000
  Nb3 Nb 0.25993 0.98153 0.25563 1.00000
  Nb4 Nb 0.01847 0.74007 0.24437 1.00000
  Cu1 Cu 0.23245 0.76755 0.75000 1.00000
  Cu2 Cu 0.76755 0.23245 0.25000 1.00000
  O1 O 0.78057 0.05290 0.08291 1.00000
  O2 O 0.94710 0.21943 0.41709 1.00000
  O3 O 0.21943 0.94710 0.91709 1.00000
  O4 O 0.05290 0.78057 0.58291 1.00000
  O5 O 0.66972 0.21731 0.54269 1.00000
  O6 O 0.78269 0.33028 0.95731 1.00000
  O7 O 0.33028 0.78269 0.45731 1.00000
  O8 O 0.21731 0.66972 0.04269 1.00000
  O9 O 0.74715 0.87299 0.48937 1.00000
  O10 O 0.12701 0.25285 0.01063 1.00000
  O11 O 0.15875 0.46817 0.32648 1.00000
  O12 O 0.53183 0.84125 0.17352 1.00000
  O13 O 0.84125 0.53183 0.67352 1.00000
  O14 O 0.46817 0.15875 0.82648 1.00000
  O15 O 0.87299 0.74715 0.98937 1.00000
  O16 O 0.25285 0.12701 0.51063 1.00000
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